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Lacidipine

Molecular FormulaC₂₆H₃₃NO₆
Average mass455.543 Da
Monoisotopic mass455.230774 Da
ChemSpider ID4470736

- Double-bond stereo

More details:

Featured data source

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester

103890-78-4 [RN]

2,6-Diméthyl-4-(2-{(1E)-3-[(2-méthyl-2-propanyl)oxy]-3-oxo-1-propén-1-yl}phényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]

260080034N

3,5-Pyridinedicarboxylic acid, 4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-2,6-dimethyl-, diethyl ester [ACD/Index Name]

4-[o-[(E)-2-Carboxyvinyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic Acid 4-tert-Butyl Diethyl Ester

Caldine

Diethyl (E)-4-[2-[2-(tert-butoxycarbonyl)vinyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 2,6-dimethyl-4-(2-{(1E)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]

Diethyl 4-{2-[(1E)-3-tert-butoxy-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

More...

Diethyl-2,6-dimethyl-4-(2-{(1E)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]

Lacidipine [BAN] [INN] [USAN] [Wiki]

Lacidipino [Spanish]

Lacidipinum [Latin]

Lacipil

Lacirex

Motens

(E)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester, GR-43659X, GX-1048, caldine, lacipil, lacirex, motens

[103890-78-4] [RN]

103890-79-5 [RN]

1185245-62-8 [RN]

2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester

3,5-diethyl 4-{2-[(1E)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-, diethyl ester, (E)-

3,5-Pyridinedicarboxylic acid, 4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-2,6-dimethyl-, diethyl ester, (E)-

4-(o-((E)-2-Carboxyvinyl)phenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 4-tert-butyl diethyl ester

4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, 3,5-diethyl ester

4-[2-[(E)-3-tert-butoxy-3-keto-prop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester

4-[2-[(E)-3-tert-butoxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester

CIS LACIDIPINE

D04657

diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxidanylidene-prop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-prop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

DIETHYL 4-[2-(3-TERT-BUTOXY-3-OXOPROP-1-EN-1-YL)PHENYL]-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

diethyl 4-[2-[(E)-3-tert-butoxy-3-oxo-prop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl2,6-dimethyl-4-[2-[(e)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

GR 43659 X

GR 43659X

GR-43659X

HS-0086

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL460291/

Lacidipine (USAN)

Lacidipine (USAN/INN)

Lacidipine|GR-43659X

LACIDIPINE-D10

LACIDIPINE-D9

Lacidipino

Lacidipino [Spanish]

lacidipinum

Lacidipinum [Latin]

Lacipil; Motens

MFCD00865936 [MDL number]

MLS000759454

Motens (TN)

SMR000466342

tert-butyl (2E)-3-{2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl(4-1,4-dihydropyridyl)]phenyl}prop-2-enoate

trans Lacidipine

UNII:260080034N

UNII-260080034N

Viapres

лацидипин [Russian]

لاسيديبين [Arabic]

拉西地平 [Chinese]

Less...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6093 [DBID]

GX 1048 [DBID]

GX-1048 [DBID]

SN-305 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Solubility:

Miscellaneous

Safety:

C08CA09 Wikidata Q1163827
Target Organs:

Calcium Channel inhibitor TargetMol T1439

Bio Activity:

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.1±0.1 g/cm³
Boiling Point:	558.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.1±3.0 kJ/mol
Flash Point:	291.5±30.1 °C
Index of Refraction:	1.540
Molar Refractivity:	126.8±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	1

ACD/LogP:	5.49
ACD/LogD (pH 5.5):	5.25
ACD/BCF (pH 5.5):	5779.37
ACD/KOC (pH 5.5):	17137.98
ACD/LogD (pH 7.4):	5.25
ACD/BCF (pH 7.4):	5797.27
ACD/KOC (pH 7.4):	17191.05
Polar Surface Area:	91 Å²
Polarizability:	50.3±0.5 10^-24cm³
Surface Tension:	40.7±3.0 dyne/cm
Molar Volume:	404.0±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.39
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5073
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3818 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -11.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0778
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6262
   Biowin6 (MITI Non-Linear Model):   0.2014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3263 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 141.9863 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.093750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    23.143749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.245 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.188 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.89E+005
      Log Koc:  5.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.231E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.668  years  
  Kb Half-Life at pH 7:      26.684  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+010  hours   (8.87E+008 days)
    Half-Life from Model Lake : 2.322E+011  hours   (9.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21e-005       0.743        1000       
   Water     7.1             900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  24.9            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

Click to predict properties on the Chemicalize site

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Lacidipine

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Experimental Solubility:

Safety:

Target Organs:

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